implement training on per atom energies by modifying loss modules #153
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| name: Alchemical Model tests | |
| on: | |
| push: | |
| branches: [main] | |
| pull_request: | |
| # Check all PR | |
| jobs: | |
| tests: | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| matrix: | |
| include: | |
| - os: ubuntu-22.04 | |
| python-version: "3.11" | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - run: pip install tox | |
| - name: run Alchemical Model tests | |
| run: tox -e alchemical-model-tests | |
| env: | |
| # Use the CPU only version of torch when building/running the code | |
| PIP_EXTRA_INDEX_URL: https://download.pytorch.org/whl/cpu | |
| - name: Upload codecoverage | |
| uses: codecov/codecov-action@v3 | |
| with: | |
| files: ./tests/coverage.xml |